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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²A₂
1	2	no	CS	²A^"

	hartrees
Energy at 0K	-117.040543
Energy at 298.15K	-117.044773
HF Energy	-116.512360
Nuclear repulsion energy	64.857946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3249	3141
2	A₁	3152	3047
3	A₁	3145	3041
4	A₁	1521	1471
5	A₁	1270	1228
6	A₁	1034	999
7	A₁	420	406
8	A₂	776	750
9	A₂	542	524
10	B₁	993	960
11	B₁	794	768
12	B₁	518	501
13	B₂	3246	3138
14	B₂	3145	3041
15	B₂	1512	1461
16	B₂	1417	1370
17	B₂	1185	1146
18	B₂	930	899

Atom	y (Å)	z (Å)
C1	0.000	0.450
H2	0.000	1.537
C3	1.227	-0.199
C4	-1.227	-0.199
H5	2.157	0.354
H6	-2.157	0.354
H7	1.280	-1.282
H8	-1.280	-1.282

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0870	1.3883	1.3883	2.1591	2.1591	2.1535	2.1535
H2	1.0870		2.1261	2.1261	2.4602	2.4602	3.0959	3.0959
C3	1.3883	2.1261		2.4545	1.0817	3.4291	1.0842	2.7308
C4	1.3883	2.1261	2.4545		3.4291	1.0817	2.7308	1.0842
H5	2.1591	2.4602	1.0817	3.4291		4.3140	1.8562	3.8060
H6	2.1591	2.4602	3.4291	1.0817	4.3140		3.8060	1.8562
H7	2.1535	3.0959	1.0842	2.7308	1.8562	3.8060		2.5593
H8	2.1535	3.0959	2.7308	1.0842	3.8060	1.8562	2.5593

All results from a given calculation for C₃H₅ (Allyl radical)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.388	C1	C3	H7	120.646
C1	C4	H6	121.388	C1	C4	H8	120.646
H2	C1	C3	117.876	H2	C1	C4	117.876
C3	C1	C4	124.248	H5	C3	H7	117.966
H6	C4	H8	117.966

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0867	1.3878	1.3884	2.1582	2.1600	2.1540	2.1541
H2	1.0867		2.1259	2.1254	2.4597	2.4606	3.0964	3.0959
C3	1.3878	2.1259		2.4539	1.0817	3.4292	1.0845	2.7309
C4	1.3884	2.1254	2.4539		3.4283	1.0820	2.7314	1.0847
H5	2.1582	2.4597	1.0817	3.4283		4.3139	1.8562	3.8062
H6	2.1600	2.4606	3.4292	1.0820	4.3139		3.8071	1.8560
H7	2.1540	3.0964	1.0845	2.7314	1.8562	3.8071		2.5604
H8	2.1541	3.0959	2.7309	1.0847	3.8062	1.8560	2.5604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.344	C1	C3	H7	120.721
C1	C4	H6	121.451	C1	C4	H8	120.670
H2	C1	C3	117.927	H2	C1	C4	117.835
C3	C1	C4	124.239	H5	C3	H7	117.935
H6	C4	H8	117.880

All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₅ (Allyl radical)